6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C59H106O11 — CID 138154557

About 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138154557) has the molecular formula C59H106O11 and a molecular weight of 991.49 g/mol. Its IUPAC name is 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138154557
• Molecular Formula: C59H106O11
• Molecular Weight: 991.49 g/mol
• Exact Mass: 990.77
• IUPAC Name: 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C59H106O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-52(60)67-49-51(50-68-59-56(64)54(62)55(63)57(70-59)58(65)66)69-53(61)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,51,54-57,59,62-64H,3-14,16,18-20,25-50H2,1-2H3,(H,65,66)/b17-15-,23-21-,24-22-
• InChIKey: FQAPUJICCFHTIR-IBEJZQOGSA-N
• XLogP: 14.66
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.49
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138154557) is 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FQAPUJICCFHTIR-IBEJZQOGSA-N. The full InChI is InChI=1S/C59H106O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-52(60)67-49-51(50-68-59-56(64)54(62)55(63)57(70-59)58(65)66)69-53(61)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,51,54-57,59,62-64H,3-14,16,18-20,25-50H2,1-2H3,(H,65,66)/b17-15-,23-21-,24-22-.

What are the key properties of 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 991.49 g/mol, XLogP of 14.66, 50 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138154557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).